Daidzein
IUPAC NAme: -
CAS Number: 486-66-8
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 21 |
กวาวเครือ |
- |
Pueraria mirifica Airy Shaw et Suvatabandhu. |
Leguminosae |
2D Structure
Compound Properties
Smile
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Physicochemical Properties
| Formula |
C15H10O4 |
| Molecular wieght(g/mol) |
254.24 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
71.97 |
| TPSA (square Angstrom) |
70.67 |
Lipophilicity
| iLOGP |
1.77 |
| XLOGP3 |
2.47 |
| WLOGP |
2.87 |
| MLOGP |
1.08 |
| Silicos-IT LOGP |
3.02 |
| Consensus LOGP |
2.24 |
Water Solubility
| ESOL |
|
| LogS |
-3.53 |
Solubility(mg/ml) |
7.51E-02 |
Solubility(mol/l) |
2.95E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.60 |
Solubility(mg/ml) |
6.41E-02 |
Solubility(mol/l) |
2.52E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.98 |
Solubility(mg/ml) |
2.64E-03 |
Solubility(mol/l) |
1.04E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.10 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.79 |
